iridium(3+);bis(2-phenylpyridine);1-pyridin-2-yl-2H-benzimidazol-2-ide

C34H24IrN5 — CID 59221987

IUPACiridium(3+);bis(2-phenylpyridine);1-pyridin-2-yl-2H-benzimidazol-2-ide
SMILES[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1nc2ccccc2n1-c1ccccn1
InChIInChI=1S/C12H8N3.2C11H8N.Ir/c1-2-6-11-10(5-1)14-9-15(11)12-7-3-4-8-13-12;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8H;2*1-6,8-9H;/q3*-1;+3
InChIKeyDCEKFKIMUCFGCL-UHFFFAOYSA-N
MW694.82 g/mol
LogP7.32
Rot. Bonds3

About iridium(3+);bis(2-phenylpyridine);1-pyridin-2-yl-2H-benzimidazol-2-ide

iridium(3+);bis(2-phenylpyridine);1-pyridin-2-yl-2H-benzimidazol-2-ide (PubChem CID 59221987) has the molecular formula C34H24IrN5 and a molecular weight of 694.82 g/mol. Its IUPAC name is iridium(3+);bis(2-phenylpyridine);1-pyridin-2-yl-2H-benzimidazol-2-ide.

Molecular Properties

Compound Nameiridium(3+);bis(2-phenylpyridine);1-pyridin-2-yl-2H-benzimidazol-2-ide
PubChem CID59221987
Molecular FormulaC34H24IrN5
Molecular Weight694.82 g/mol
Exact Mass695.17
IUPAC Nameiridium(3+);bis(2-phenylpyridine);1-pyridin-2-yl-2H-benzimidazol-2-ide
SMILES[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1nc2ccccc2n1-c1ccccn1
InChIInChI=1S/C12H8N3.2C11H8N.Ir/c1-2-6-11-10(5-1)14-9-15(11)12-7-3-4-8-13-12;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8H;2*1-6,8-9H;/q3*-1;+3
InChIKeyDCEKFKIMUCFGCL-UHFFFAOYSA-N
XLogP7.32
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.82
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iridium(3+);bis(2-phenylpyridine);1-pyridin-2-yl-2H-benzimidazol-2-ide?
The IUPAC name of iridium(3+);bis(2-phenylpyridine);1-pyridin-2-yl-2H-benzimidazol-2-ide (CID 59221987) is iridium(3+);bis(2-phenylpyridine);1-pyridin-2-yl-2H-benzimidazol-2-ide.
What is the SMILES notation for iridium(3+);bis(2-phenylpyridine);1-pyridin-2-yl-2H-benzimidazol-2-ide?
The canonical SMILES for iridium(3+);bis(2-phenylpyridine);1-pyridin-2-yl-2H-benzimidazol-2-ide is [Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1nc2ccccc2n1-c1ccccn1.
What is the InChIKey of iridium(3+);bis(2-phenylpyridine);1-pyridin-2-yl-2H-benzimidazol-2-ide?
The InChIKey is DCEKFKIMUCFGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N3.2C11H8N.Ir/c1-2-6-11-10(5-1)14-9-15(11)12-7-3-4-8-13-12;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8H;2*1-6,8-9H;/q3*-1;+3.
What are the key properties of iridium(3+);bis(2-phenylpyridine);1-pyridin-2-yl-2H-benzimidazol-2-ide?
iridium(3+);bis(2-phenylpyridine);1-pyridin-2-yl-2H-benzimidazol-2-ide has a molecular weight of 694.82 g/mol, XLogP of 7.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);bis(2-phenylpyridine);1-pyridin-2-yl-2H-benzimidazol-2-ide is sourced from PubChem (CID 59221987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).